3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate

C23H18N2O2S2 — CID 169065582

IUPAC3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCSc1ccc2c(c1)Sc1ccccc1C2=C(C#N)C#N
InChIInChI=1S/C23H18N2O2S2/c1-15(2)23(26)27-10-5-11-28-17-8-9-19-21(12-17)29-20-7-4-3-6-18(20)22(19)16(13-24)14-25/h3-4,6-9,12H,1,5,10-11H2,2H3
InChIKeyPEXIDHRMFNDIMV-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.60
Rot. Bonds6

About 3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate

3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate (PubChem CID 169065582) has the molecular formula C23H18N2O2S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate
PubChem CID169065582
Molecular FormulaC23H18N2O2S2
Molecular Weight418.54 g/mol
Exact Mass418.08
IUPAC Name3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCSc1ccc2c(c1)Sc1ccccc1C2=C(C#N)C#N
InChIInChI=1S/C23H18N2O2S2/c1-15(2)23(26)27-10-5-11-28-17-8-9-19-21(12-17)29-20-7-4-3-6-18(20)22(19)16(13-24)14-25/h3-4,6-9,12H,1,5,10-11H2,2H3
InChIKeyPEXIDHRMFNDIMV-UHFFFAOYSA-N
XLogP5.60
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[9-[1-cyano-2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethylidene]xanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate
CID 169065588
3-phenylsulfanylpropyl 2-methylprop-2-enoate
CID 140680016
2-[3-[7-[3-(2-prop-2-enoyloxyethylcarbamoyloxy)propylsulfanyl]thianthren-2-yl]sulfanylpropoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 155283600
2-[(2-cyano-2-thieno[2,3-b]thiochromen-4-ylideneacetyl)amino]ethyl 2-methylprop-2-enoate
CID 155655947
2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate
CID 57001290
5-(2-phenylphenyl)pentyl 2-methylprop-2-enoate
CID 171768668
4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate
CID 66643500
5-thiocyanatopentyl 2-methylprop-2-enoate
CID 15153832
3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate
CID 59739169
2-triphenylsilylsulfanylethyl 2-methylprop-2-enoate
CID 102034522
CID 175978198
CID 175978198
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477

Frequently Asked Questions

What is the IUPAC name of 3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate?
The IUPAC name of 3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate (CID 169065582) is 3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCSc1ccc2c(c1)Sc1ccccc1C2=C(C#N)C#N.
What is the InChIKey of 3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate?
The InChIKey is PEXIDHRMFNDIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S2/c1-15(2)23(26)27-10-5-11-28-17-8-9-19-21(12-17)29-20-7-4-3-6-18(20)22(19)16(13-24)14-25/h3-4,6-9,12H,1,5,10-11H2,2H3.
What are the key properties of 3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate?
3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate has a molecular weight of 418.54 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(dicyanomethylidene)thioxanthen-3-yl]sulfanylpropyl 2-methylprop-2-enoate is sourced from PubChem (CID 169065582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).